[Tue Apr 30 17:47:14 CST 2024] [MD] [warn] 'Starting MedeA Core 3.6.0' Forcefield set to: pcff+ File: Local::/home/medea/MD/Jobs/dir500/746/pcff+.frc md5 sum: 271FB553B535FE0449E31A6F8A0898D3 MedeA version 3.6.0 #------------------------------------------------------------------------------- # This calculation has 2 stages #------------------------------------------------------------------------------- Stage 1: Variables tstep = 1 fs T = 298.2 K P = 1 bar Stage 2: This LAMMPS calculation has 4 stages: Stage 2.1: Initialize LAMMPS for a Class 2 type of forcefield 'pcff+' (from Local::/home/medea/MD/Jobs/dir500/746/pcff+.frc) Current system formula: Na76S38O2261H4218 (Na4S2O119H222) The nonbond terms are handled with a cutoff at 12 Angstrom. The long-range Coulomb interactions are handled with the pppm method to a precision of 0.00001. The long-range van der Waals interactions are included via tail corrections. Stage 2.2: Minimize using conjugate gradients and linesearch fast Relative energy convergence: 0.0 Force convergence: 1.0 Maximum atomic motion: 0.05 Maximum number of iterations: 3000 Maximum number of force evaluations: 10000 Stage 2.3: Set the velocities for 298.2 K Stage 2.4: NPT integration for 2 ns with a timestep of 1 fs P is 1 bar with cell constrained isotropically T is 298.2 K #------------------------------------------------------------------------------- # Running the calculation #------------------------------------------------------------------------------- Stage 1: Variables tstep = 1 fs T = 298.2 K P = 1 bar Stage 2: This LAMMPS calculation has 4 stages: ***** LAMMPS error in LAMMPS.out ***** ERROR on proc 0: Out of range atoms - cannot compute PPPM (../pppm.cpp:1891) ************************************** Stage 2.1: Initialize LAMMPS for a Class 2 type of forcefield 'pcff+' (from Local::/home/medea/MD/Jobs/dir500/746/pcff+.frc) Current system formula: Na76S38O2261H4218 (Na4S2O119H222) The nonbond terms are handled with a cutoff at 12 Angstrom. The long-range Coulomb interactions are handled with the pppm method to a precision of 0.00001. The long-range van der Waals interactions are included via tail corrections. Stage 2.2: Minimize using conjugate gradients and linesearch fast Relative energy convergence: 0.0 Force convergence: 1.0 Maximum atomic motion: 0.05 Maximum number of iterations: 3000 Maximum number of force evaluations: 10000 Note: 2.2_Minimization.out contains warning messages from LAMMPS - examine this file for additional information. The minimization finished after 42 steps ending because the linesearch alpha is zero Property Value Units ------------------ ---------- ----------- nSteps: 42 Initial Fmax: 29522.8 kJ/mol/Ang Fmax: 26810.1 kJ/mol/Ang Initial Frms: 1121.9 kJ/mol/Ang Frms: 455.3 kJ/mol/Ang P: -2832.5 atm V: 64785.1 Ang^3 rho: 1.1122 g/mL Sxx: 2914.5 atm Syy: 2008.3 atm Szz: 3574.6 atm Syz: -492.8 atm Sxz: 323.5 atm Sxy: 50.9 atm Initial Epot: 209755.0 kJ/mol Epot: -156774.6 kJ/mol a: 40.1629 Ang b: 40.1629 Ang c: 40.1629 Ang alpha: 90.00 degree beta: 90.00 degree gamma: 90.00 degree sum_fx: -0.0 kJ/mol/Ang sum_fy: -0.0 kJ/mol/Ang sum_fz: 0.0 kJ/mol/Ang Stage 2.3: Set the velocities for 298.2 K Stage 2.4: NPT integration for 2 ns with a timestep of 1 fs P is 1 bar with cell constrained isotropically T is 298.2 K Property Value +/- Uncertainty Units After Steps % Run ------------------ ---------- ----------- ------------- ------------ ------- t: fs Error with T: The run is not long enough to analyze. Sorry! Error with P: The run is not long enough to analyze. Sorry! Error with V: The run is not long enough to analyze. Sorry! Error with rho: The run is not long enough to analyze. Sorry! Error with Etotal: The run is not long enough to analyze. Sorry! Error with a: The run is not long enough to analyze. Sorry! Error with b: The run is not long enough to analyze. Sorry! Error with c: The run is not long enough to analyze. Sorry! Error with alpha: The run is not long enough to analyze. Sorry! Error with beta: The run is not long enough to analyze. Sorry! Error with gamma: The run is not long enough to analyze. Sorry! Error with Epot: The run is not long enough to analyze. Sorry! Error with Ekin: The run is not long enough to analyze. Sorry! Error with Evdw: The run is not long enough to analyze. Sorry! Error with Ecoul: The run is not long enough to analyze. Sorry! Error with Sxx: The run is not long enough to analyze. Sorry! Error with Syy: The run is not long enough to analyze. Sorry! Error with Szz: The run is not long enough to analyze. Sorry! Error with Syz: The run is not long enough to analyze. Sorry! Error with Sxz: The run is not long enough to analyze. Sorry! Error with Sxy: The run is not long enough to analyze. Sorry! ********************************************* WARNING: this LAMMPS stage completed on Tue 30 April 2024 at 17:47:31 CST after 9 s (0:00:09) with the following error: ERROR on proc 0: Out of range atoms - cannot compute PPPM (../pppm.cpp:1891) ********************************************* Entire job completed on Tue 30 April 2024 at 17:47:31 CST after 9 s (0:00:09) and running 1 tasks.